REMARK Name = BDB041239 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.491 0.137 0.207 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -0.633 -1.273 -0.163 0.00 0.00 +0.131 C ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -1.813 1.948 1.183 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -1.742 0.782 0.403 0.00 0.00 +0.167 A ATOM 5 N LIG 1 -2.847 0.239 -0.156 0.00 0.00 -0.207 NA ATOM 6 C LIG 1 -4.012 0.869 0.045 0.00 0.00 +0.180 A ATOM 7 N LIG 1 -4.183 1.999 0.742 0.00 0.00 -0.231 NA ATOM 8 C LIG 1 -3.070 2.507 1.305 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 -5.196 0.317 -0.594 0.00 0.00 +0.109 A ATOM 10 N LIG 1 -5.474 -1.029 -0.724 0.00 0.00 -0.258 N ATOM 11 N LIG 1 -6.620 -1.272 -1.405 0.00 0.00 -0.178 NA ATOM 12 C LIG 1 -7.109 -0.062 -1.658 0.00 0.00 +0.138 A ATOM 13 C LIG 1 -6.280 0.970 -1.176 0.00 0.00 -0.002 A ATOM 14 C LIG 1 -6.518 2.429 -1.295 0.00 0.00 +0.048 C BRANCH 10 15 ATOM 15 C LIG 1 -4.722 -2.172 -0.207 0.00 0.00 +0.102 C ATOM 16 C LIG 1 -3.956 -2.868 -1.331 0.00 0.00 +0.032 C ATOM 17 C LIG 1 -5.619 -3.164 0.540 0.00 0.00 +0.032 C ENDBRANCH 10 15 ENDBRANCH 6 9 BRANCH 3 19 ATOM 18 C LIG 1 -0.796 3.529 2.645 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -0.668 2.427 1.757 0.00 0.00 -0.490 OA ENDBRANCH 3 19 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 C LIG 1 0.357 0.918 -0.712 0.00 0.00 +0.141 C BRANCH 20 21 ATOM 21 C LIG 1 1.816 0.534 -0.568 0.00 0.00 -0.030 A ATOM 22 C LIG 1 2.563 0.133 -1.683 0.00 0.00 +0.006 A ATOM 23 C LIG 1 3.911 -0.211 -1.544 0.00 0.00 +0.012 A ATOM 24 C LIG 1 4.544 -0.145 -0.296 0.00 0.00 +0.017 A ATOM 25 C LIG 1 3.793 0.243 0.820 0.00 0.00 +0.012 A ATOM 26 C LIG 1 2.446 0.589 0.683 0.00 0.00 +0.006 A BRANCH 24 27 ATOM 27 C LIG 1 5.957 -0.518 -0.189 0.00 0.00 +0.141 A ATOM 28 N LIG 1 6.941 0.216 0.440 0.00 0.00 -0.333 N ATOM 29 C LIG 1 6.802 1.518 1.050 0.00 0.00 +0.150 C ATOM 30 C LIG 1 8.122 -0.467 0.332 0.00 0.00 +0.119 A ATOM 31 C LIG 1 7.837 -1.602 -0.404 0.00 0.00 +0.162 A ATOM 32 N LIG 1 6.489 -1.599 -0.732 0.00 0.00 -0.224 NA BRANCH 31 33 ATOM 33 C LIG 1 8.765 -2.700 -0.834 0.00 0.00 +0.436 C ATOM 34 F LIG 1 8.805 -2.849 -2.184 0.00 0.00 -0.164 F ATOM 35 F LIG 1 8.422 -3.906 -0.309 0.00 0.00 -0.164 F ATOM 36 F LIG 1 10.047 -2.461 -0.438 0.00 0.00 -0.164 F ENDBRANCH 31 33 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 8